3-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-1-ol

• ChemBase编号: 780569
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n12nc(c3c(c1nnc2)cccc3)N1CCC(n2nnc(c2)CCCO)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)c1nn2cnnc2c2c1cccc2
• InChI: InChI=1S/C19H22N8O/c28-11-3-4-14-12-26(24-21-14)15-7-9-25(10-8-15)19-17-6-2-1-5-16(17)18-22-20-13-27(18)23-19/h1-2,5-6,12-13,15,28H,3-4,7-11H2
• InChIKey: MTKPUZZCOWURNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-1-ol
• IUPAC传统名: 3-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]propan-1-ol
• 别名: 3-[1-(1-[1,2,4]triazolo[3,4-a]phthalazin-6-ylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0811021
• LogD (pH = 7.4): 1.0811611
• Log P: 1.0811619
• 摩尔折射率: 129.7116 cm^3
• 极化性: 40.160862 Å^3
• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -4.67
• 极化表面积: 97.26 Å^2
• 可自由旋转的化学键: 6